8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C40H27N5 — CID 146325566

About 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 146325566) has the molecular formula C40H27N5 and a molecular weight of 577.69 g/mol. Its IUPAC name is 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 146325566
• Molecular Formula: C40H27N5
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.23
• IUPAC Name: 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: C1=CC(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)CC=C1c1nc(-c2ccccc2)nc2ccccc12
• InChI: InChI=1S/C40H27N5/c1-2-10-30(11-3-1)39-41-34-15-7-6-14-33(34)37(43-39)29-23-19-27(20-24-29)26-17-21-28(22-18-26)36-31-12-4-5-13-32(31)38-40(44-36)45-25-9-8-16-35(45)42-38/h1-19,21-25,27H,20H2
• InChIKey: PEXCYZVSJTUMLH-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 146325566) is 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is C1=CC(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)CC=C1c1nc(-c2ccccc2)nc2ccccc12.

What is the InChIKey of 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is PEXCYZVSJTUMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N5/c1-2-10-30(11-3-1)39-41-34-15-7-6-14-33(34)37(43-39)29-23-19-27(20-24-29)26-17-21-28(22-18-26)36-31-12-4-5-13-32(31)38-40(44-36)45-25-9-8-16-35(45)42-38/h1-19,21-25,27H,20H2.

What are the key properties of 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 577.69 g/mol, XLogP of 9.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-(2-phenylquinazolin-4-yl)cyclohexa-2,4-dien-1-yl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 146325566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).